19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene

C49H29N3S — CID 155034521

IUPAC19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)c3c(n2)-c2cc4sc5ccccc5c4cc2-n2c4cc(ccc4c4cc5ccccc5cc42)C3)cc1
InChIInChI=1S/C49H29N3S/c1-2-11-31(12-3-1)49-50-47(35-20-19-30-10-4-5-13-32(30)24-35)41-22-29-18-21-36-38-25-33-14-6-7-15-34(33)26-43(38)52(42(36)23-29)44-27-39-37-16-8-9-17-45(37)53-46(39)28-40(44)48(41)51-49/h1-21,23-28H,22H2
InChIKeyZWDJGUPQZUQWEJ-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.15
Rot. Bonds2

About 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene

19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene (PubChem CID 155034521) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene.

Molecular Properties

Compound Name19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene
PubChem CID155034521
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene
SMILESc1ccc(-c2nc(-c3ccc4ccccc4c3)c3c(n2)-c2cc4sc5ccccc5c4cc2-n2c4cc(ccc4c4cc5ccccc5cc42)C3)cc1
InChIInChI=1S/C49H29N3S/c1-2-11-31(12-3-1)49-50-47(35-20-19-30-10-4-5-13-32(30)24-35)41-22-29-18-21-36-38-25-33-14-6-7-15-34(33)26-43(38)52(42(36)23-29)44-27-39-37-16-8-9-17-45(37)53-46(39)28-40(44)48(41)51-49/h1-21,23-28H,22H2
InChIKeyZWDJGUPQZUQWEJ-UHFFFAOYSA-N
XLogP13.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene with MolForge

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Related Compounds

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5-[5-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[b]carbazole
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19-naphthalen-1-yl-17-(3-phenylphenyl)-11-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene
CID 155038205
9-[2-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]carbazole
CID 172500329
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
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12-[3-[4-(9-phenylcarbazol-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155034927
5-[2-dibenzothiophen-3-yl-4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475053
22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
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2-(4-naphtho[3,2-b][1]benzothiol-8-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
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9-carbazol-9-yl-5-[7-(2-dibenzothiophen-3-ylquinazolin-4-yl)naphthalen-2-yl]benzo[b]carbazole
CID 146375377

Frequently Asked Questions

What is the IUPAC name of 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene?
The IUPAC name of 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene (CID 155034521) is 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene.
What is the SMILES notation for 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene?
The canonical SMILES for 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene is c1ccc(-c2nc(-c3ccc4ccccc4c3)c3c(n2)-c2cc4sc5ccccc5c4cc2-n2c4cc(ccc4c4cc5ccccc5cc42)C3)cc1.
What is the InChIKey of 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene?
The InChIKey is ZWDJGUPQZUQWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-11-31(12-3-1)49-50-47(35-20-19-30-10-4-5-13-32(30)24-35)41-22-29-18-21-36-38-25-33-14-6-7-15-34(33)26-43(38)52(42(36)23-29)44-27-39-37-16-8-9-17-45(37)53-46(39)28-40(44)48(41)51-49/h1-21,23-28H,22H2.
What are the key properties of 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene?
19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene has a molecular weight of 691.86 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-naphthalen-2-yl-17-phenyl-11-thia-1,16,18-triazanonacyclo[20.13.2.02,14.04,12.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3,5,7,9,12,15,17,19,22(37),23,25(36),26,28,30,32,34-heptadecaene is sourced from PubChem (CID 155034521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).